(3aS,7aR)-6,6,7a-trimethyl-3-trimethylsilyloxy-1,2,3,3a,5,7-hexahydroinden-4-one

C15H28O2Si — CID 23242842

IUPAC(3aS,7aR)-6,6,7a-trimethyl-3-trimethylsilyloxy-1,2,3,3a,5,7-hexahydroinden-4-one
SMILESCC1(C)CC(=O)[C@@H]2C(O[Si](C)(C)C)CC[C@]2(C)C1
InChIInChI=1S/C15H28O2Si/c1-14(2)9-11(16)13-12(17-18(4,5)6)7-8-15(13,3)10-14/h12-13H,7-10H2,1-6H3/t12?,13-,15-/m1/s1
InChIKeyQKWZWRCEPZBCAS-JYRZLJSNSA-N
MW268.47 g/mol
LogP4.01
Rot. Bonds2

About (3aS,7aR)-6,6,7a-trimethyl-3-trimethylsilyloxy-1,2,3,3a,5,7-hexahydroinden-4-one

(3aS,7aR)-6,6,7a-trimethyl-3-trimethylsilyloxy-1,2,3,3a,5,7-hexahydroinden-4-one (PubChem CID 23242842) has the molecular formula C15H28O2Si and a molecular weight of 268.47 g/mol. Its IUPAC name is (3aS,7aR)-6,6,7a-trimethyl-3-trimethylsilyloxy-1,2,3,3a,5,7-hexahydroinden-4-one.

Molecular Properties

Compound Name(3aS,7aR)-6,6,7a-trimethyl-3-trimethylsilyloxy-1,2,3,3a,5,7-hexahydroinden-4-one
PubChem CID23242842
Molecular FormulaC15H28O2Si
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name(3aS,7aR)-6,6,7a-trimethyl-3-trimethylsilyloxy-1,2,3,3a,5,7-hexahydroinden-4-one
SMILESCC1(C)CC(=O)[C@@H]2C(O[Si](C)(C)C)CC[C@]2(C)C1
InChIInChI=1S/C15H28O2Si/c1-14(2)9-11(16)13-12(17-18(4,5)6)7-8-15(13,3)10-14/h12-13H,7-10H2,1-6H3/t12?,13-,15-/m1/s1
InChIKeyQKWZWRCEPZBCAS-JYRZLJSNSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-6,6,7a-trimethyl-3-trimethylsilyloxy-1,2,3,3a,5,7-hexahydroinden-4-one?
The IUPAC name of (3aS,7aR)-6,6,7a-trimethyl-3-trimethylsilyloxy-1,2,3,3a,5,7-hexahydroinden-4-one (CID 23242842) is (3aS,7aR)-6,6,7a-trimethyl-3-trimethylsilyloxy-1,2,3,3a,5,7-hexahydroinden-4-one.
What is the SMILES notation for (3aS,7aR)-6,6,7a-trimethyl-3-trimethylsilyloxy-1,2,3,3a,5,7-hexahydroinden-4-one?
The canonical SMILES for (3aS,7aR)-6,6,7a-trimethyl-3-trimethylsilyloxy-1,2,3,3a,5,7-hexahydroinden-4-one is CC1(C)CC(=O)[C@@H]2C(O[Si](C)(C)C)CC[C@]2(C)C1.
What is the InChIKey of (3aS,7aR)-6,6,7a-trimethyl-3-trimethylsilyloxy-1,2,3,3a,5,7-hexahydroinden-4-one?
The InChIKey is QKWZWRCEPZBCAS-JYRZLJSNSA-N. The full InChI is InChI=1S/C15H28O2Si/c1-14(2)9-11(16)13-12(17-18(4,5)6)7-8-15(13,3)10-14/h12-13H,7-10H2,1-6H3/t12?,13-,15-/m1/s1.
What are the key properties of (3aS,7aR)-6,6,7a-trimethyl-3-trimethylsilyloxy-1,2,3,3a,5,7-hexahydroinden-4-one?
(3aS,7aR)-6,6,7a-trimethyl-3-trimethylsilyloxy-1,2,3,3a,5,7-hexahydroinden-4-one has a molecular weight of 268.47 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-6,6,7a-trimethyl-3-trimethylsilyloxy-1,2,3,3a,5,7-hexahydroinden-4-one is sourced from PubChem (CID 23242842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).